Compound Detail
CHEMBL4744444
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CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL4744444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOAKLVKFURWEDJ-QCMAZARJSA-N |
2
Targets
6
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
1620.7
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 4.05
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 5.1 | 5.1 | 7870.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.05 | 4.025 | 89690.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 489000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4410.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 5250.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 581000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 346000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 5170.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 5900.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 307000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 494000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 973900.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 3570.0 | ng.hr.mL-1 | Oryctolagus cuniculus |
| AUC | 8.41 | ug ml-1 | Staphylococcus aureus |
| AUC | 30.64 | ug ml-1 | Staphylococcus aureus |
| AUC | 719000.0 | ng.hr.mL-1 | Oryctolagus cuniculus |
| AUC | 965000.0 | ng.hr.mL-1 | Oryctolagus cuniculus |
| AUC | 632000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1039000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 529700.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 300640.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 473660.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 420530.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 322370.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 547780.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 418760.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 581000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 346000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 867430.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 928020.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 598000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 425000.0 | ng.hr.mL-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 7870.0 | nM | 5.1 | Inhibition of human Cathepsin L using Cbz-Phe-Arg-AMC as substrate measured for ... | 37981443 |
| SARS-CoV-2 | EC50 | = | 89690.0 | nM | 4.05 | Antiviral activity against SARS-CoV-2 Omicron B.1.351 Beta infected in human A54... | 37981443 |
| SARS-CoV-2 | EC50 | = | 98810.0 | nM | 4.0 | Antiviral activity against SARS-CoV-2 infected in human A549-ACE2 cells assessed... | 37981443 |
Literature References
Data from ChEMBL 36 via Core Engine